[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate

C18H17NO7 — CID 87844336

IUPAC[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO7/c1-24-14-6-3-12(4-7-14)10-17(20)26-18(21)11-13-5-8-16(25-2)15(9-13)19(22)23/h3-9H,10-11H2,1-2H3
InChIKeyFUPUIBLBRTUVJM-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.47
Rot. Bonds7

About [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate

[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate (PubChem CID 87844336) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
PubChem CID87844336
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OC(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H17NO7/c1-24-14-6-3-12(4-7-14)10-17(20)26-18(21)11-13-5-8-16(25-2)15(9-13)19(22)23/h3-9H,10-11H2,1-2H3
InChIKeyFUPUIBLBRTUVJM-UHFFFAOYSA-N
XLogP2.47
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
N-[(Z)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126338124
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
CID 87118165
(2-nitro-5-propan-2-ylphenyl) 2-(4-methoxyphenyl)acetate
CID 168729144
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 4223376
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate (CID 87844336) is [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)OC(=O)Cc2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is FUPUIBLBRTUVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-24-14-6-3-12(4-7-14)10-17(20)26-18(21)11-13-5-8-16(25-2)15(9-13)19(22)23/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate?
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 359.33 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 87844336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).